Mail about error in Alchemify programme in namd

From: Vidhya Sankar (vidhyasankar7928_at_yahoo.com)
Date: Tue May 04 2021 - 07:30:53 CDT

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Dear Namd Users
     i am using your alchemify programme for free energy of perturbation Nut when i use i got the very output.psf file as output But When i run the the namd using the same psf file generated in your alchemify program i got the following error

------------- Processor 0 Exiting: Called CmiAbort ------------
Reason: FATAL ERROR: EXCLUSION INDEX -2147483648 LARGER THAN NUMBER OF EXLCUSIONS 19156620 IN PSF FILE, EXCLUSION #9998

Charm++ fatal error:
FATAL ERROR: EXCLUSION INDEX -2147483648 LARGER THAN NUMBER OF EXLCUSIONS 19156620 IN PSF FILE, EXCLUSION #9998

It would be highly appreciable if problem solved

Thanks in Advance

With cheers
Vidhya sankar

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